# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 05:38:20 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: 3-(methylsulfanyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSCCC(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 A8C  A8C  '3-(methylsulfanyl)propanoic acid'  ligand  15  7  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A8C
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 A8C  C1  C  CH3   0  -0.764   3.2364   0.7656  -0.0390
 A8C  S   S  S2    0  -0.039   2.0249  -0.5726  -0.0527
 A8C  C2  C  CH2   0  -0.546   0.4939   0.4008  -0.0170
 A8C  C3  C  CH2   0  -0.573  -0.6869  -0.5533  -0.0209
 A8C  C   C  C     0   0.557  -2.0102   0.1628   0.0056
 A8C  O1  O  O     0  -0.442  -2.1507   1.3596   0.0196
 A8C  O   O  OH1   0  -0.594  -3.0267  -0.6919   0.0112
 A8C  H1  H  HCH3  0   0.263   3.1309   1.4014  -0.9168
 A8C  H2  H  HCH3  0   0.262   3.1432   1.3715   0.8612
 A8C  H3  H  HCH3  0   0.275   4.2261   0.3130  -0.0533
 A8C  H4  H  HCH2  0   0.270   0.4865   1.0240   0.8787
 A8C  H5  H  HCH2  0   0.290  -0.6619  -1.1953  -0.9065
 A8C  H6  H  HOH1  0   0.481  -3.8668  -0.2094   0.0274
 A8C  H7  H  HCH2  0   0.270   0.4659   1.0574  -0.8877
 A8C  H8  H  HCH2  0   0.290  -0.6427  -1.2273   0.8397

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 A8C  C1  S   single  1.805  0.020  1.805
 A8C  S   C2  single  1.815  0.020  1.815
 A8C  C2  C3  single  1.518  0.020  1.518
 A8C  C3  C   single  1.505  0.020  1.505
 A8C  C   O1  double  1.205  0.020  1.205
 A8C  C   O   single  1.328  0.020  1.328
 A8C  C1  H1  single  0.970  0.020  1.090
 A8C  C1  H2  single  0.970  0.020  1.090
 A8C  C1  H3  single  0.970  0.020  1.090
 A8C  C2  H4  single  0.970  0.020  1.090
 A8C  C3  H5  single  0.970  0.020  1.090
 A8C  O   H6  single  0.850  0.020  0.980
 A8C  C2  H7  single  0.970  0.020  1.090
 A8C  C3  H8  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 A8C  H3  C1  H2  108.67  3.000
 A8C  H3  C1  H1  108.68  3.000
 A8C  H2  C1  H1  109.47  3.000
 A8C  H3  C1  S   107.57  3.000
 A8C  H2  C1  S   111.18  3.000
 A8C  H1  C1  S   111.20  3.000
 A8C  C2  S   C1   99.70  3.000
 A8C  H7  C2  H4  108.13  3.000
 A8C  H7  C2  C3  110.87  3.000
 A8C  H4  C2  C3  110.84  3.000
 A8C  H7  C2  S   109.20  3.000
 A8C  H4  C2  S   109.16  3.000
 A8C  C3  C2  S   108.60  3.000
 A8C  H8  C3  H5  105.92  3.000
 A8C  H8  C3  C   108.35  3.000
 A8C  H5  C3  C   108.27  3.000
 A8C  H8  C3  C2  110.72  3.000
 A8C  H5  C3  C2  110.68  3.000
 A8C  C   C3  C2  112.63  3.000
 A8C  O   C   O1  123.36  3.000
 A8C  O   C   C3  111.52  3.000
 A8C  O1  C   C3  125.12  3.000
 A8C  H6  O   C   110.07  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 A8C  CONST_01  H6  O   C   C3   180.00   0.0  0
 A8C  Var_01    C3  C2  S   C1  -179.90  30.0  3
 A8C  Var_02    C   C3  C2  S   -179.91  30.0  3
 A8C  Var_03    O1  C   C3  C2     0.47  30.0  3
 A8C  Var_04    H1  C1  S   C2   -61.40  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 A8C  plan-1  C3  0.020
 A8C  plan-1  C   0.020
 A8C  plan-1  O1  0.020
 A8C  plan-1  O   0.020
 A8C  plan-1  H6  0.020

